[CP2K-user] please comment;
Espen Tangen
espen... at gmail.com
Mon May 13 12:52:09 UTC 2019
Number of FAILED tests 0
Number of WRONG tests 1
Number of CORRECT tests 3053
Number of NEW tests 19
Total number of tests 3073
GREPME 0 1 3053 19 3073 X
--------------------------------------------------------------------------
Regtest took 1423.00 seconds.
Failed test is:
Fist/regtest-1-4/water_atprop_ewald.inp.out :
POTENTIAL ENERGY : ref = 0.375664704477E-02 new = 0.375664704476E-02
relative error : 2.66189859e-12 > numerical tolerance = 1.0E-14
May I regard this as satisfying, or do I need to do anything about the compilation/code?
Note that I get no errors for popt and O2 flag, with intel compiler 2017.0.4.
Regards
Et.
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